1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride

C14H35Cl2N3 — CID 87961694

IUPAC1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride
SMILESCC(C)CNCCCCCC(N)NCC(C)C.Cl.Cl
InChIInChI=1S/C14H33N3.2ClH/c1-12(2)10-16-9-7-5-6-8-14(15)17-11-13(3)4;;/h12-14,16-17H,5-11,15H2,1-4H3;2*1H
InChIKeyGNKQKGJOIOTWRL-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.17
Rot. Bonds11

About 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride

1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride (PubChem CID 87961694) has the molecular formula C14H35Cl2N3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride.

Molecular Properties

Compound Name1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride
PubChem CID87961694
Molecular FormulaC14H35Cl2N3
Molecular Weight316.36 g/mol
Exact Mass315.22
IUPAC Name1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride
SMILESCC(C)CNCCCCCC(N)NCC(C)C.Cl.Cl
InChIInChI=1S/C14H33N3.2ClH/c1-12(2)10-16-9-7-5-6-8-14(15)17-11-13(3)4;;/h12-14,16-17H,5-11,15H2,1-4H3;2*1H
InChIKeyGNKQKGJOIOTWRL-UHFFFAOYSA-N
XLogP3.17
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
3,3-dimethyl-1-N-(7-methyloctyl)butane-1,2-diamine
CID 107815634
1-N-(7-methyloctyl)pentane-1,2-diamine
CID 107815807
N-decyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405465
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
7-methoxy-N-(2-methylpropyl)heptan-1-amine
CID 104650031
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
1-amino-3-(5-methylhexylamino)propan-2-ol
CID 176836498
4-iodo-N-(2-methylpropyl)pentan-1-amine
CID 155459836
1-N-(3-methyl-2-propan-2-ylbutyl)hexane-1,5-diamine
CID 102913647
12-(2-methylpropylamino)-1-pyrrolidin-1-yldodecan-1-ol
CID 146259248

Frequently Asked Questions

What is the IUPAC name of 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride?
The IUPAC name of 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride (CID 87961694) is 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride.
What is the SMILES notation for 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride?
The canonical SMILES for 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride is CC(C)CNCCCCCC(N)NCC(C)C.Cl.Cl.
What is the InChIKey of 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride?
The InChIKey is GNKQKGJOIOTWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33N3.2ClH/c1-12(2)10-16-9-7-5-6-8-14(15)17-11-13(3)4;;/h12-14,16-17H,5-11,15H2,1-4H3;2*1H.
What are the key properties of 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride?
1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride has a molecular weight of 316.36 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride is sourced from PubChem (CID 87961694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).