N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine

C17H28ClN — CID 63522455

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine
SMILESCCCCC(CNC(C)(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-5-6-8-15(13-19-17(2,3)4)11-14-9-7-10-16(18)12-14/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3
InChIKeySAWVYWRBXWHGKR-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.08
Rot. Bonds7

About N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine

N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine (PubChem CID 63522455) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine
PubChem CID63522455
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine
SMILESCCCCC(CNC(C)(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-5-6-8-15(13-19-17(2,3)4)11-14-9-7-10-16(18)12-14/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3
InChIKeySAWVYWRBXWHGKR-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-ethyl-N-methyloctan-1-amine
CID 63522273
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CID 81015548
2-[(3-bromophenyl)methyl]-N-tert-butylpentan-1-amine
CID 63496756
N-tert-butyl-2-[(2-chlorophenyl)methyl]hexan-1-amine
CID 63523387
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
N-[2-[(3-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63521924
2-[(3-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529325
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498
2-[(3-chlorophenyl)methyl]-N,5,5-trimethylhexan-1-amine
CID 63522633
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731
2-[(3-chlorophenyl)methyl]-6-methoxy-N-methylhexan-1-amine
CID 104649236

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine (CID 63522455) is N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine is CCCCC(CNC(C)(C)C)Cc1cccc(Cl)c1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine?
The InChIKey is SAWVYWRBXWHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-5-6-8-15(13-19-17(2,3)4)11-14-9-7-10-16(18)12-14/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3.
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine?
N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine is sourced from PubChem (CID 63522455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).