N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine

C17H29N3 — CID 83961000

IUPACN'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine
SMILESNCCCCCCNc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H29N3/c18-11-3-1-2-4-12-19-17-9-7-16(8-10-17)15-20-13-5-6-14-20/h7-10,19H,1-6,11-15,18H2
InChIKeyLJYYYHOHOXZYKJ-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.21
Rot. Bonds9

About N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine

N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine (PubChem CID 83961000) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine
PubChem CID83961000
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine
SMILESNCCCCCCNc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H29N3/c18-11-3-1-2-4-12-19-17-9-7-16(8-10-17)15-20-13-5-6-14-20/h7-10,19H,1-6,11-15,18H2
InChIKeyLJYYYHOHOXZYKJ-UHFFFAOYSA-N
XLogP3.21
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]hexane-1,6-diamine
CID 83960954
4-[4-(pyrrolidin-1-ylmethyl)phenyl]butan-1-amine
CID 117337056
N'-(4-piperidin-1-ylphenyl)hexane-1,6-diamine
CID 83949113
N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine
CID 59230134
[4-(4-aminobutylamino)phenyl]methanol
CID 83962271
4-chloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 61494408
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
1-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diamine
CID 83961012
5-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pentan-1-ol
CID 83960901
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
4-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65023588
N'-phenylheptane-1,7-diamine
CID 61149618

Frequently Asked Questions

What is the IUPAC name of N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine?
The IUPAC name of N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine (CID 83961000) is N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine?
The canonical SMILES for N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine is NCCCCCCNc1ccc(CN2CCCC2)cc1.
What is the InChIKey of N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine?
The InChIKey is LJYYYHOHOXZYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c18-11-3-1-2-4-12-19-17-9-7-16(8-10-17)15-20-13-5-6-14-20/h7-10,19H,1-6,11-15,18H2.
What are the key properties of N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine?
N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine has a molecular weight of 275.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine is sourced from PubChem (CID 83961000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).