(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine

C13H21N3 — CID 163973114

IUPAC(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine
SMILESC/C(=C(\N)NC1=CC=CC(C)C=C1)C(C)N
InChIInChI=1S/C13H21N3/c1-9-5-4-6-12(8-7-9)16-13(15)10(2)11(3)14/h4-9,11,16H,14-15H2,1-3H3/b13-10-
InChIKeySRTGQYFUGDLZQV-RAXLEYEMSA-N
MW219.33 g/mol
LogP1.76
Rot. Bonds3

About (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine

(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine (PubChem CID 163973114) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine.

Molecular Properties

Compound Name(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine
PubChem CID163973114
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine
SMILESC/C(=C(\N)NC1=CC=CC(C)C=C1)C(C)N
InChIInChI=1S/C13H21N3/c1-9-5-4-6-12(8-7-9)16-13(15)10(2)11(3)14/h4-9,11,16H,14-15H2,1-3H3/b13-10-
InChIKeySRTGQYFUGDLZQV-RAXLEYEMSA-N
XLogP1.76
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine with MolForge

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Related Compounds

ethene;5-methylcyclohepta-1,3,6-trien-1-ol
CID 144507325
N,N,5-trimethylcyclohepta-1,3,6-trien-1-amine
CID 139382136
1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea
CID 143225060
N-(5-amino-6-hydroxycyclohexa-1,3-dien-1-yl)acetamide
CID 67678738
3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene
CID 123382258
4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
CID 142190083
N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine
CID 163943367
2-cyclopenta-1,3-dien-1-yl-5-methylcyclopenta-1,3-diene
CID 19888185
(Z)-1-cyclohexa-1,5-dien-1-yl-N'-methylethene-1,2-diamine;propan-2-amine
CID 143111173
4-methylcyclohexa-2,5-diene-1-thione
CID 129294481
ethane;5-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyphenyl]-1,3-diazinane-2,4,6-trione
CID 177025674
N-(4-methylcyclohexa-1,5-dien-1-yl)hydroxylamine
CID 145306811

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine?
The IUPAC name of (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine (CID 163973114) is (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine.
What is the SMILES notation for (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine?
The canonical SMILES for (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine is C/C(=C(\N)NC1=CC=CC(C)C=C1)C(C)N.
What is the InChIKey of (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine?
The InChIKey is SRTGQYFUGDLZQV-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H21N3/c1-9-5-4-6-12(8-7-9)16-13(15)10(2)11(3)14/h4-9,11,16H,14-15H2,1-3H3/b13-10-.
What are the key properties of (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine?
(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine has a molecular weight of 219.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine is sourced from PubChem (CID 163973114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).