(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine

C20H26BrNO — CID 29224851

IUPAC(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
SMILESCCCOc1ccc(Br)cc1CN[C@H](C)CCc1ccccc1
InChIInChI=1S/C20H26BrNO/c1-3-13-23-20-12-11-19(21)14-18(20)15-22-16(2)9-10-17-7-5-4-6-8-17/h4-8,11-12,14,16,22H,3,9-10,13,15H2,1-2H3/t16-/m1/s1
InChIKeyMOUZSRMEOLDZAP-MRXNPFEDSA-N
MW376.34 g/mol
LogP5.35
Rot. Bonds9

About (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine

(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 29224851) has the molecular formula C20H26BrNO and a molecular weight of 376.34 g/mol. Its IUPAC name is (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
PubChem CID29224851
Molecular FormulaC20H26BrNO
Molecular Weight376.34 g/mol
Exact Mass375.12
IUPAC Name(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
SMILESCCCOc1ccc(Br)cc1CN[C@H](C)CCc1ccccc1
InChIInChI=1S/C20H26BrNO/c1-3-13-23-20-12-11-19(21)14-18(20)15-22-16(2)9-10-17-7-5-4-6-8-17/h4-8,11-12,14,16,22H,3,9-10,13,15H2,1-2H3/t16-/m1/s1
InChIKeyMOUZSRMEOLDZAP-MRXNPFEDSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-phenyl-N-[(2-propoxyphenyl)methyl]butan-2-amine
CID 29221946
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51988416
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
(2S)-N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993745

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine (CID 29224851) is (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine is CCCOc1ccc(Br)cc1CN[C@H](C)CCc1ccccc1.
What is the InChIKey of (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is MOUZSRMEOLDZAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26BrNO/c1-3-13-23-20-12-11-19(21)14-18(20)15-22-16(2)9-10-17-7-5-4-6-8-17/h4-8,11-12,14,16,22H,3,9-10,13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 376.34 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 29224851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).