N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine

C16H27BrN2 — CID 102769494

IUPACN-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)Cc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C16H27BrN2/c1-5-9-19(6-2)12-15-8-7-14(10-16(15)17)11-18-13(3)4/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3
InChIKeyIYIMNHZKSIVVDU-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.18
Rot. Bonds8

About N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine

N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine (PubChem CID 102769494) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
PubChem CID102769494
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC NameN-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)Cc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C16H27BrN2/c1-5-9-19(6-2)12-15-8-7-14(10-16(15)17)11-18-13(3)4/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3
InChIKeyIYIMNHZKSIVVDU-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[[ethyl(propyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769498
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 102771953
N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 102769521
N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 55070316
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997500
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-prop-2-enylpropan-1-amine
CID 102771722
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-(2-methylpropyl)cyclopropanamine
CID 102770233
2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 114062678
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
N-[[3-[[ethyl(prop-2-ynyl)amino]methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107455460

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine (CID 102769494) is N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine is CCCN(CC)Cc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine?
The InChIKey is IYIMNHZKSIVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-5-9-19(6-2)12-15-8-7-14(10-16(15)17)11-18-13(3)4/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3.
What are the key properties of N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine?
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine has a molecular weight of 327.31 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 102769494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).