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

C17H31N3 — CID 83961023

IUPACN'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine
SMILESCCN(CC)Cc1ccc(NCCCCCCN)cc1
InChIInChI=1S/C17H31N3/c1-3-20(4-2)15-16-9-11-17(12-10-16)19-14-8-6-5-7-13-18/h9-12,19H,3-8,13-15,18H2,1-2H3
InChIKeyKYZBTKABKHCTHB-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.46
Rot. Bonds11

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

N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine (PubChem CID 83961023) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine
PubChem CID83961023
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine
SMILESCCN(CC)Cc1ccc(NCCCCCCN)cc1
InChIInChI=1S/C17H31N3/c1-3-20(4-2)15-16-9-11-17(12-10-16)19-14-8-6-5-7-13-18/h9-12,19H,3-8,13-15,18H2,1-2H3
InChIKeyKYZBTKABKHCTHB-UHFFFAOYSA-N
XLogP3.46
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.46
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

[4-(4-aminobutylamino)phenyl]methanol
CID 83962271
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574
N'-(4-propan-2-ylphenyl)hexane-1,6-diamine
CID 83952205
N'-phenylheptane-1,7-diamine
CID 61149618
N'-[4-(pyrrolidin-1-ylmethyl)phenyl]hexane-1,6-diamine
CID 83961000
N'-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 59230672
N'-(3,4-dimethylphenyl)butane-1,4-diamine
CID 94253623
4-(6-aminohexylamino)-N-propylbenzenesulfonamide
CID 107844635
4-ethyl-N-(3-fluoropropyl)aniline
CID 81106557
1-N-ethyl-4-N-[4-[4-(ethylamino)anilino]butyl]benzene-1,4-diamine
CID 18622915
4-(chloromethyl)-N-hexylaniline
CID 65025803

Frequently Asked Questions

What is the IUPAC name of N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine?
The IUPAC name of N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine (CID 83961023) is N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine?
The canonical SMILES for N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine is CCN(CC)Cc1ccc(NCCCCCCN)cc1.
What is the InChIKey of N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine?
The InChIKey is KYZBTKABKHCTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-3-20(4-2)15-16-9-11-17(12-10-16)19-14-8-6-5-7-13-18/h9-12,19H,3-8,13-15,18H2,1-2H3.
What are the key properties of N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine?
N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(diethylaminomethyl)phenyl]hexane-1,6-diamine is sourced from PubChem (CID 83961023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).