1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine

C22H30ClN — CID 59871720

IUPAC1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine
SMILESCC(CCC(C)c1ccc(CN(C)C)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C22H30ClN/c1-17(21-11-7-19(15-23)8-12-21)5-6-18(2)22-13-9-20(10-14-22)16-24(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3
InChIKeyKHVRCJWMUCSEGJ-UHFFFAOYSA-N
MW343.94 g/mol
LogP6.17
Rot. Bonds8

About 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 59871720) has the molecular formula C22H30ClN and a molecular weight of 343.94 g/mol. Its IUPAC name is 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID59871720
Molecular FormulaC22H30ClN
Molecular Weight343.94 g/mol
Exact Mass343.21
IUPAC Name1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine
SMILESCC(CCC(C)c1ccc(CN(C)C)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C22H30ClN/c1-17(21-11-7-19(15-23)8-12-21)5-6-18(2)22-13-9-20(10-14-22)16-24(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3
InChIKeyKHVRCJWMUCSEGJ-UHFFFAOYSA-N
XLogP6.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.94
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-4-pentan-2-ylbenzene
CID 19353579
1-[4-[(dimethylamino)methyl]phenyl]ethanamine
CID 55283672
N-[2-[4-[(dimethylamino)methyl]phenyl]propyl]-2-methylpropan-2-amine
CID 105346680
N,N-dimethyl-1-[4-(1-phenylethyl)phenyl]methanamine
CID 83382566
3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543013
2-[4-[(dimethylamino)methyl]phenyl]propanal
CID 174405689
1-[4-(chloromethyl)phenyl]ethanol
CID 12600511
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
1,2-bis[4-[(dimethylamino)methyl]phenyl]ethanamine
CID 159823067
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179
(4-tert-butylphenyl)-[4-[(dimethylamino)methyl]phenyl]methanamine
CID 82106116
N,N-dimethyl-1-[4-(1,1,1-trifluorobutan-2-yl)phenyl]methanamine
CID 71036850

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine (CID 59871720) is 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine is CC(CCC(C)c1ccc(CN(C)C)cc1)c1ccc(CCl)cc1.
What is the InChIKey of 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is KHVRCJWMUCSEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN/c1-17(21-11-7-19(15-23)8-12-21)5-6-18(2)22-13-9-20(10-14-22)16-24(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3.
What are the key properties of 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 343.94 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59871720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).