2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline

C18H29BrN2 — CID 63533743

IUPAC2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(CC2CC2)C(C)C)c(Br)c1
InChIInChI=1S/C18H29BrN2/c1-5-10-20-14(4)16-8-9-18(17(19)11-16)21(13(2)3)12-15-6-7-15/h8-9,11,13-15,20H,5-7,10,12H2,1-4H3
InChIKeyVBKNLFXTQFOLOI-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.13
Rot. Bonds8

About 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline

2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline (PubChem CID 63533743) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
PubChem CID63533743
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(CC2CC2)C(C)C)c(Br)c1
InChIInChI=1S/C18H29BrN2/c1-5-10-20-14(4)16-8-9-18(17(19)11-16)21(13(2)3)12-15-6-7-15/h8-9,11,13-15,20H,5-7,10,12H2,1-4H3
InChIKeyVBKNLFXTQFOLOI-UHFFFAOYSA-N
XLogP5.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861
2-chloro-N-(cyclopropylmethyl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 55132080
2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 62912193
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63532769
N-[1-(3-bromo-4-cyclohexyloxyphenyl)ethyl]propan-1-amine
CID 63533305
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79388032
2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533144
5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
CID 107200490
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965448

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
The IUPAC name of 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline (CID 63533743) is 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
The canonical SMILES for 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline is CCCNC(C)c1ccc(N(CC2CC2)C(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
The InChIKey is VBKNLFXTQFOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-5-10-20-14(4)16-8-9-18(17(19)11-16)21(13(2)3)12-15-6-7-15/h8-9,11,13-15,20H,5-7,10,12H2,1-4H3.
What are the key properties of 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline has a molecular weight of 353.35 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline is sourced from PubChem (CID 63533743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).