(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

C21H31N3O — CID 164857924

IUPAC(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(C#CCNC(C)C)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C21H31N3O/c1-16(2)24-11-6-7-18-9-10-20(17(3)13-18)21(22)15-23-14-19-8-4-5-12-25-19/h9-10,13,15-16,19,23-24H,4-5,8,11-12,14,22H2,1-3H3/b21-15-
InChIKeyQYIVRYIRZREJNO-QNGOZBTKSA-N
MW341.50 g/mol
LogP2.76
Rot. Bonds6

About (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (PubChem CID 164857924) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
PubChem CID164857924
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(C#CCNC(C)C)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C21H31N3O/c1-16(2)24-11-6-7-18-9-10-20(17(3)13-18)21(22)15-23-14-19-8-4-5-12-25-19/h9-10,13,15-16,19,23-24H,4-5,8,11-12,14,22H2,1-3H3/b21-15-
InChIKeyQYIVRYIRZREJNO-QNGOZBTKSA-N
XLogP2.76
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
CID 164857486
(Z)-1-[4-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857931
N-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]-2-cyclopropylacetamide
CID 164857676
(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857557
(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857603
(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857749
(Z)-1-[2-methyl-4-(2-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857170
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N'-(morpholin-3-ylmethyl)ethene-1,2-diamine
CID 164857963
(Z)-1-[5-(3,3-dimethylazetidin-1-yl)-3-propan-2-yl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857067
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The IUPAC name of (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (CID 164857924) is (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is Cc1cc(C#CCNC(C)C)ccc1/C(N)=C/NCC1CCCCO1.
What is the InChIKey of (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The InChIKey is QYIVRYIRZREJNO-QNGOZBTKSA-N. The full InChI is InChI=1S/C21H31N3O/c1-16(2)24-11-6-7-18-9-10-20(17(3)13-18)21(22)15-23-14-19-8-4-5-12-25-19/h9-10,13,15-16,19,23-24H,4-5,8,11-12,14,22H2,1-3H3/b21-15-.
What are the key properties of (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine has a molecular weight of 341.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is sourced from PubChem (CID 164857924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).