N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine

C16H27BrN2 — CID 55195304

IUPACN-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
SMILESCCCCCN(CCNc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C16H27BrN2/c1-4-5-6-12-19(14(2)3)13-11-18-16-9-7-15(17)8-10-16/h7-10,14,18H,4-6,11-13H2,1-3H3
InChIKeyKBVNTIKECNXLDR-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.76
Rot. Bonds9

About N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine

N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine (PubChem CID 55195304) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
PubChem CID55195304
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC NameN-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
SMILESCCCCCN(CCNc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C16H27BrN2/c1-4-5-6-12-19(14(2)3)13-11-18-16-9-7-15(17)8-10-16/h7-10,14,18H,4-6,11-13H2,1-3H3
InChIKeyKBVNTIKECNXLDR-UHFFFAOYSA-N
XLogP4.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.76
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

1-(4-bromophenyl)-3-[pentyl(propan-2-yl)amino]propan-1-one
CID 63484274
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
4-bromo-N-(2-methyloctyl)aniline
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N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342
N-[5-(4-bromoanilino)pentyl]propane-2-sulfonamide
CID 70938775
N-(4-bromophenyl)-N',N'-dioctyloxamide
CID 163361775
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
N-ethyl-6-[[pentyl(propan-2-yl)amino]methyl]pyridin-2-amine
CID 79243292
4-bromo-N-(2-propoxyethyl)aniline
CID 62582650
2-[2-[pentyl(propan-2-yl)amino]ethyl]aniline
CID 55079155
N-(2-fluorophenyl)-N'-propan-2-yl-N'-propylethane-1,2-diamine
CID 55089691
N-butyl-N-propan-2-ylbutan-1-amine;hydrochloride
CID 173040344

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine (CID 55195304) is N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine is CCCCCN(CCNc1ccc(Br)cc1)C(C)C.
What is the InChIKey of N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is KBVNTIKECNXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-4-5-6-12-19(14(2)3)13-11-18-16-9-7-15(17)8-10-16/h7-10,14,18H,4-6,11-13H2,1-3H3.
What are the key properties of N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 327.31 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 55195304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).