N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine

C17H29ClN2 — CID 106708082

IUPACN'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine
SMILESCC(c1ccccc1Cl)N(C)CCCCC(C)(C)CN
InChIInChI=1S/C17H29ClN2/c1-14(15-9-5-6-10-16(15)18)20(4)12-8-7-11-17(2,3)13-19/h5-6,9-10,14H,7-8,11-13,19H2,1-4H3
InChIKeyRIHLINCMRHIBQS-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.49
Rot. Bonds8

About N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine

N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine (PubChem CID 106708082) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine.

Molecular Properties

Compound NameN'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine
PubChem CID106708082
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC NameN'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine
SMILESCC(c1ccccc1Cl)N(C)CCCCC(C)(C)CN
InChIInChI=1S/C17H29ClN2/c1-14(15-9-5-6-10-16(15)18)20(4)12-8-7-11-17(2,3)13-19/h5-6,9-10,14H,7-8,11-13,19H2,1-4H3
InChIKeyRIHLINCMRHIBQS-UHFFFAOYSA-N
XLogP4.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.49
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

6-[1-(2-chlorophenyl)ethyl-methylamino]hexan-1-ol
CID 113251904
N-(2-chloroethyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 62984501
N'-[1-(2-chlorophenyl)ethyl]-N,N'-dimethylpropane-1,3-diamine
CID 62985212
N-(2-bromoethyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 62984503
1-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62978499
1-(2-chlorophenyl)-N-ethyl-N-methylethanamine
CID 126986399
3-[3-[1-(2-chlorophenyl)ethyl-methylamino]propyl]aniline
CID 115342075
1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 62985590
6-(2-chlorophenyl)sulfonyl-2,2-dimethylhexan-1-amine
CID 106714731
1-N-[1-(2-chlorophenyl)ethyl]-1-N-methyl-2-phenylpropane-1,2-diamine
CID 62984016
N-[1-(2-chlorophenyl)ethyl]-N,2,2-trimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 63494911
4-[1-(2-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455427

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine?
The IUPAC name of N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine (CID 106708082) is N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine.
What is the SMILES notation for N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine?
The canonical SMILES for N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine is CC(c1ccccc1Cl)N(C)CCCCC(C)(C)CN.
What is the InChIKey of N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine?
The InChIKey is RIHLINCMRHIBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-14(15-9-5-6-10-16(15)18)20(4)12-8-7-11-17(2,3)13-19/h5-6,9-10,14H,7-8,11-13,19H2,1-4H3.
What are the key properties of N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine?
N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-chlorophenyl)ethyl]-N',2,2-trimethylhexane-1,6-diamine is sourced from PubChem (CID 106708082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).