2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine

C18H30BrNO — CID 115943389

IUPAC2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
SMILESCCCNCC(CCOC(C)(C)C)Cc1ccccc1Br
InChIInChI=1S/C18H30BrNO/c1-5-11-20-14-15(10-12-21-18(2,3)4)13-16-8-6-7-9-17(16)19/h6-9,15,20H,5,10-14H2,1-4H3
InChIKeyYPTHDTOGCKEIGU-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.81
Rot. Bonds9

About 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine

2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine (PubChem CID 115943389) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
PubChem CID115943389
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
SMILESCCCNCC(CCOC(C)(C)C)Cc1ccccc1Br
InChIInChI=1S/C18H30BrNO/c1-5-11-20-14-15(10-12-21-18(2,3)4)13-16-8-6-7-9-17(16)19/h6-9,15,20H,5,10-14H2,1-4H3
InChIKeyYPTHDTOGCKEIGU-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.81
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

2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
CID 115943381
2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456752
2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine
CID 83168303
2-[(2-bromophenyl)methyl]-5-methoxy-N-(2-methoxyethyl)pentan-1-amine
CID 62718705
2-[(2-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propan-2-yloxybutan-1-amine
CID 62719056
2-[(2-bromophenyl)methyl]-N-ethylheptan-1-amine
CID 55221533
2-[(2-bromophenyl)methyl]-N-ethyldecan-1-amine
CID 63521420
2-[(2-bromophenyl)methyl]-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82926038
2-[(2-bromophenyl)methyl]-N-ethyl-5-methylhexan-1-amine
CID 63520892
2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine
CID 63773561
5-methoxy-2-[(2-methylphenyl)methyl]-N-propylpentan-1-amine
CID 55083208
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine (CID 115943389) is 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine is CCCNCC(CCOC(C)(C)C)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine?
The InChIKey is YPTHDTOGCKEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-5-11-20-14-15(10-12-21-18(2,3)4)13-16-8-6-7-9-17(16)19/h6-9,15,20H,5,10-14H2,1-4H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine?
2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine is sourced from PubChem (CID 115943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).