N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine

C12H26N2 — CID 83960498

IUPACN-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNCC1CC1
InChIInChI=1S/C12H26N2/c1-3-14(4-2)10-6-5-9-13-11-12-7-8-12/h12-13H,3-11H2,1-2H3
InChIKeySHMAGWDXJFYJGQ-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.11
Rot. Bonds9

About N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine

N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine (PubChem CID 83960498) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
PubChem CID83960498
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC NameN-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNCC1CC1
InChIInChI=1S/C12H26N2/c1-3-14(4-2)10-6-5-9-13-11-12-7-8-12/h12-13H,3-11H2,1-2H3
InChIKeySHMAGWDXJFYJGQ-UHFFFAOYSA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-N',N'-diethylpropane-1,3-diamine
CID 17215343
N',N'-diethyl-N-(piperidin-4-ylmethyl)propane-1,3-diamine
CID 79698915
N'-(cyclopropylmethyl)-N,N'-diethylbutane-1,4-diamine
CID 63939122
N-(cyclopropylmethyl)pentan-1-amine
CID 28566810
N-[5-(diethylamino)pentyl]-N',N'-diethylpentane-1,5-diamine
CID 23131522
N-(2-cyclohexylethyl)-N',N'-diethylbutane-1,4-diamine
CID 83960501
N',N'-diethyl-N-[(1-methylpiperidin-3-yl)methyl]propane-1,3-diamine
CID 55099792
4-[[2-(diethylamino)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532481
N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 114223711
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384
N-[(4-ethylcyclohexyl)methyl]decan-1-amine
CID 63492900
N-[(4-methylcyclohexyl)methyl]decan-1-amine
CID 63490905

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine (CID 83960498) is N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine?
The InChIKey is SHMAGWDXJFYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-3-14(4-2)10-6-5-9-13-11-12-7-8-12/h12-13H,3-11H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine?
N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine has a molecular weight of 198.35 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 83960498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).