N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine

C16H22ClN — CID 65008765

IUPACN-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2cccc(Cl)c2)CC2(CC2)C1
InChIInChI=1S/C16H22ClN/c1-2-8-18-12-16(10-15(11-16)6-7-15)13-4-3-5-14(17)9-13/h3-5,9,18H,2,6-8,10-12H2,1H3
InChIKeyVHBJVQFRGIHRBB-UHFFFAOYSA-N
MW263.81 g/mol
LogP4.15
Rot. Bonds5

About N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine

N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine (PubChem CID 65008765) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
PubChem CID65008765
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC NameN-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2cccc(Cl)c2)CC2(CC2)C1
InChIInChI=1S/C16H22ClN/c1-2-8-18-12-16(10-15(11-16)6-7-15)13-4-3-5-14(17)9-13/h3-5,9,18H,2,6-8,10-12H2,1H3
InChIKeyVHBJVQFRGIHRBB-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008716
N-[[5-(2,6-dichlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008495
N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]cyclopropanamine
CID 65008821
N-[[2-(3-chlorophenyl)spiro[3.4]octan-2-yl]methyl]-2-methylpropan-2-amine
CID 65002677
N-[[2-(3-chlorophenyl)spiro[3.3]heptan-2-yl]methyl]cyclopropanamine
CID 65009010
N-[[1-(3-chlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64997846
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008933
[2-(3-chlorophenyl)spiro[3.6]decan-2-yl]methanamine
CID 65007393
N-[[2-(2-chlorophenyl)spiro[3.3]heptan-2-yl]methyl]propan-1-amine
CID 65009448
N-[[5-(3-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008662
N-[[5-(2-bromophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008193
N-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]propan-1-amine
CID 63511575

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine (CID 65008765) is N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine is CCCNCC1(c2cccc(Cl)c2)CC2(CC2)C1.
What is the InChIKey of N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The InChIKey is VHBJVQFRGIHRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN/c1-2-8-18-12-16(10-15(11-16)6-7-15)13-4-3-5-14(17)9-13/h3-5,9,18H,2,6-8,10-12H2,1H3.
What are the key properties of N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine has a molecular weight of 263.81 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65008765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).