N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine

C18H31BrN2 — CID 102769543

IUPACN-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCCCN(Cc1ccc(CNCC(C)C)cc1Br)C(C)C
InChIInChI=1S/C18H31BrN2/c1-6-9-21(15(4)5)13-17-8-7-16(10-18(17)19)12-20-11-14(2)3/h7-8,10,14-15,20H,6,9,11-13H2,1-5H3
InChIKeyDMAJZMLKWVMJAD-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.82
Rot. Bonds9

About N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 102769543) has the molecular formula C18H31BrN2 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID102769543
Molecular FormulaC18H31BrN2
Molecular Weight355.36 g/mol
Exact Mass354.17
IUPAC NameN-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCCCN(Cc1ccc(CNCC(C)C)cc1Br)C(C)C
InChIInChI=1S/C18H31BrN2/c1-6-9-21(15(4)5)13-17-8-7-16(10-18(17)19)12-20-11-14(2)3/h7-8,10,14-15,20H,6,9,11-13H2,1-5H3
InChIKeyDMAJZMLKWVMJAD-UHFFFAOYSA-N
XLogP4.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 102770674
N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 102769521
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102770757
2-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 62418494
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine
CID 102771788
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
CID 102769494
N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
CID 102769747
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine (CID 102769543) is N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine is CCCN(Cc1ccc(CNCC(C)C)cc1Br)C(C)C.
What is the InChIKey of N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is DMAJZMLKWVMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2/c1-6-9-21(15(4)5)13-17-8-7-16(10-18(17)19)12-20-11-14(2)3/h7-8,10,14-15,20H,6,9,11-13H2,1-5H3.
What are the key properties of N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 355.36 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102769543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).