N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine

C18H39N3 — CID 71166362

IUPACN-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCCCCCCNCC1CC1CNCCCCNCC
InChIInChI=1S/C18H39N3/c1-3-5-6-7-8-12-20-15-17-14-18(17)16-21-13-10-9-11-19-4-2/h17-21H,3-16H2,1-2H3
InChIKeyZQSGPADQABXFDF-UHFFFAOYSA-N
MW297.53 g/mol
LogP3.16
Rot. Bonds16

About N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine

N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine (PubChem CID 71166362) has the molecular formula C18H39N3 and a molecular weight of 297.53 g/mol. Its IUPAC name is N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine
PubChem CID71166362
Molecular FormulaC18H39N3
Molecular Weight297.53 g/mol
Exact Mass297.31
IUPAC NameN-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCCCCCCNCC1CC1CNCCCCNCC
InChIInChI=1S/C18H39N3/c1-3-5-6-7-8-12-20-15-17-14-18(17)16-21-13-10-9-11-19-4-2/h17-21H,3-16H2,1-2H3
InChIKeyZQSGPADQABXFDF-UHFFFAOYSA-N
XLogP3.16
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[2-[[4-(decylamino)butylamino]methyl]cyclopropyl]methyl]-N-ethylbutane-1,4-diamine
CID 69170913
N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 11073198
N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine
CID 71064547
N'-[[2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 23590154
N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 145475457
N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
CID 58260275
N-ethyltetradecan-1-amine;hydrochloride
CID 174740266
ethane;N-ethylhexan-1-amine
CID 143229911
N-ethyl-N'-octadecylpropane-1,3-diamine
CID 175605866
N-ethyloctan-1-amine;hydrate;hydrobromide
CID 174973287
N-ethyl-N'-hexylethane-1,2-diamine
CID 7171940
N-ethyl-N'-hexadecylpropane-1,3-diamine
CID 46736046

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine?
The IUPAC name of N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine (CID 71166362) is N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine?
The canonical SMILES for N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine is CCCCCCCNCC1CC1CNCCCCNCC.
What is the InChIKey of N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine?
The InChIKey is ZQSGPADQABXFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3/c1-3-5-6-7-8-12-20-15-17-14-18(17)16-21-13-10-9-11-19-4-2/h17-21H,3-16H2,1-2H3.
What are the key properties of N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine?
N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine has a molecular weight of 297.53 g/mol, XLogP of 3.16, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 71166362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).