N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine

C19H34N2 — CID 135181922

IUPACN'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine
SMILESCCC1C=CC(CNCN(CC2CC2)C(C)CC)=CC1C
InChIInChI=1S/C19H34N2/c1-5-16(4)21(13-17-7-8-17)14-20-12-18-9-10-19(6-2)15(3)11-18/h9-11,15-17,19-20H,5-8,12-14H2,1-4H3
InChIKeyAJGLPDAZTLNAHE-UHFFFAOYSA-N
MW290.50 g/mol
LogP4.20
Rot. Bonds9

About N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine

N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine (PubChem CID 135181922) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine.

Molecular Properties

Compound NameN'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine
PubChem CID135181922
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC NameN'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine
SMILESCCC1C=CC(CNCN(CC2CC2)C(C)CC)=CC1C
InChIInChI=1S/C19H34N2/c1-5-16(4)21(13-17-7-8-17)14-20-12-18-9-10-19(6-2)15(3)11-18/h9-11,15-17,19-20H,5-8,12-14H2,1-4H3
InChIKeyAJGLPDAZTLNAHE-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E,2Z)-2-(1-cyclopropylpropylidene)-1-N-methyl-1-N'-propylhept-3-ene-1,1-diamine
CID 126514930
(4E,6Z)-1-N'-butan-2-yl-1-N-cyclopropyl-3-N,3-N,4-trimethylnona-4,6,8-triene-1,1,3-triamine
CID 134270284
(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine
CID 134270335
(Z)-1-N,3,4,6-tetramethyl-1-N'-[(E)-7-methylnon-3-en-2-yl]hept-3-ene-1,1-diamine
CID 166735088

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine?
The IUPAC name of N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine (CID 135181922) is N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine.
What is the SMILES notation for N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine?
The canonical SMILES for N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine is CCC1C=CC(CNCN(CC2CC2)C(C)CC)=CC1C.
What is the InChIKey of N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine?
The InChIKey is AJGLPDAZTLNAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-5-16(4)21(13-17-7-8-17)14-20-12-18-9-10-19(6-2)15(3)11-18/h9-11,15-17,19-20H,5-8,12-14H2,1-4H3.
What are the key properties of N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine?
N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine has a molecular weight of 290.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N'-(cyclopropylmethyl)-N-[(4-ethyl-3-methylcyclohexa-1,5-dien-1-yl)methyl]methanediamine is sourced from PubChem (CID 135181922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).