N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine

C20H25Cl2N — CID 173069092

IUPACN-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine
SMILESCCCCNCC(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H25Cl2N/c1-4-5-10-23-13-18(16-8-6-14(2)19(21)11-16)17-9-7-15(3)20(22)12-17/h6-9,11-12,18,23H,4-5,10,13H2,1-3H3
InChIKeyUEHCAXBOSZUSCC-UHFFFAOYSA-N
MW350.33 g/mol
LogP6.13
Rot. Bonds7

About N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine

N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine (PubChem CID 173069092) has the molecular formula C20H25Cl2N and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine
PubChem CID173069092
Molecular FormulaC20H25Cl2N
Molecular Weight350.33 g/mol
Exact Mass349.14
IUPAC NameN-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine
SMILESCCCCNCC(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H25Cl2N/c1-4-5-10-23-13-18(16-8-6-14(2)19(21)11-16)17-9-7-15(3)20(22)12-17/h6-9,11-12,18,23H,4-5,10,13H2,1-3H3
InChIKeyUEHCAXBOSZUSCC-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 56.13
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

2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
CID 82315757
5-[1-(butylamino)propan-2-yl]-2-chloroaniline
CID 130426232
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
2-(3-chloro-4-methylphenyl)-N-iodo-2-(4-pyridin-4-ylphenyl)ethanamine
CID 143373828
1-(3-chloro-4-methylphenyl)-2-(2-methoxyethylamino)ethanol
CID 106818725
N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine
CID 10156477
N-[1-(3-chloro-4-methylphenyl)-2-phenylethyl]propan-1-amine
CID 63527074
N-[(3-chloro-4-methylphenyl)-(4-propylphenyl)methyl]ethanamine
CID 63508480
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
N-[(3-chloro-4-methylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107561829
N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine
CID 55104480
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine?
The IUPAC name of N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine (CID 173069092) is N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine.
What is the SMILES notation for N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine?
The canonical SMILES for N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine is CCCCNCC(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine?
The InChIKey is UEHCAXBOSZUSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N/c1-4-5-10-23-13-18(16-8-6-14(2)19(21)11-16)17-9-7-15(3)20(22)12-17/h6-9,11-12,18,23H,4-5,10,13H2,1-3H3.
What are the key properties of N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine?
N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 173069092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).