6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine

C20H45N3 — CID 12508680

IUPAC6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine
SMILESCCCCCNCC(CCC)(C(N)CCCC)C(N)CCCC
InChIInChI=1S/C20H45N3/c1-5-9-12-16-23-17-20(15-8-4,18(21)13-10-6-2)19(22)14-11-7-3/h18-19,23H,5-17,21-22H2,1-4H3
InChIKeyJUHRYWAJJOOQDD-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.59
Rot. Bonds16

About 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine

6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine (PubChem CID 12508680) has the molecular formula C20H45N3 and a molecular weight of 327.60 g/mol. Its IUPAC name is 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine.

Molecular Properties

Compound Name6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine
PubChem CID12508680
Molecular FormulaC20H45N3
Molecular Weight327.60 g/mol
Exact Mass327.36
IUPAC Name6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine
SMILESCCCCCNCC(CCC)(C(N)CCCC)C(N)CCCC
InChIInChI=1S/C20H45N3/c1-5-9-12-16-23-17-20(15-8-4,18(21)13-10-6-2)19(22)14-11-7-3/h18-19,23H,5-17,21-22H2,1-4H3
InChIKeyJUHRYWAJJOOQDD-UHFFFAOYSA-N
XLogP4.59
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.59
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

1,6-Hexanediamine, N1,N6-bis(1,2,2-trimethylpropyl)-
CID 87165727
N-(3-aminopropyl)-N'-[3-[3-(2-tetradecyloctadecylamino)propylamino]propyl]butane-1,4-diamine
CID 44437156
amine S-24
CID 19985237
1,6-Hexanediamine, N,N'-bis(2,5-dimethylheptyl)-1,6-dimethyl-, dihydrochloride
CID 44809
1,3,3-Trimethyl-N-(2-methylpropyl)-5-((2-methylpropyl)amino)cyclohexanemethanamine
CID 54504755
N'-[(4-aminocycloheptyl)methyl]-N-ethylpropane-1,3-diamine
CID 44288500
N'-[3-(cycloheptylmethylamino)propyl]-N-ethylpropane-1,3-diamine
CID 44321383
N'-[[(1R,4S)-4-aminocycloheptyl]methyl]-N-ethyl-propane-1,3-diamine
CID 487178
11-[(Cycloheptyl)methyl]-4,8-diazaundecane
CID 91402208
N-butyl-6,7,10,11-tetramethyldodecan-4-amine
CID 20520383
N-butyl-2-methylundecan-3-amine
CID 54414927
4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine
CID 70997160

Frequently Asked Questions

What is the IUPAC name of 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine?
The IUPAC name of 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine (CID 12508680) is 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine.
What is the SMILES notation for 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine?
The canonical SMILES for 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine is CCCCCNCC(CCC)(C(N)CCCC)C(N)CCCC.
What is the InChIKey of 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine?
The InChIKey is JUHRYWAJJOOQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N3/c1-5-9-12-16-23-17-20(15-8-4,18(21)13-10-6-2)19(22)14-11-7-3/h18-19,23H,5-17,21-22H2,1-4H3.
What are the key properties of 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine?
6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine has a molecular weight of 327.60 g/mol, XLogP of 4.59, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(pentylamino)methyl]-6-propylundecane-5,7-diamine is sourced from PubChem (CID 12508680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).