(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine

C21H30BrN — CID 58458195

IUPAC(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine
SMILESC=C(C(C)C)[C@H](CN(CC1CC1)CC1CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H30BrN/c1-15(2)16(3)21(19-8-10-20(22)11-9-19)14-23(12-17-4-5-17)13-18-6-7-18/h8-11,15,17-18,21H,3-7,12-14H2,1-2H3/t21-/m0/s1
InChIKeyLVXHLAWFQGXSRX-NRFANRHFSA-N
MW376.38 g/mol
LogP5.87
Rot. Bonds9

About (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine

(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine (PubChem CID 58458195) has the molecular formula C21H30BrN and a molecular weight of 376.38 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine
PubChem CID58458195
Molecular FormulaC21H30BrN
Molecular Weight376.38 g/mol
Exact Mass375.16
IUPAC Name(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine
SMILESC=C(C(C)C)[C@H](CN(CC1CC1)CC1CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H30BrN/c1-15(2)16(3)21(19-8-10-20(22)11-9-19)14-23(12-17-4-5-17)13-18-6-7-18/h8-11,15,17-18,21H,3-7,12-14H2,1-2H3/t21-/m0/s1
InChIKeyLVXHLAWFQGXSRX-NRFANRHFSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.38
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine?
The IUPAC name of (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine (CID 58458195) is (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine?
The canonical SMILES for (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine is C=C(C(C)C)[C@H](CN(CC1CC1)CC1CC1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine?
The InChIKey is LVXHLAWFQGXSRX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30BrN/c1-15(2)16(3)21(19-8-10-20(22)11-9-19)14-23(12-17-4-5-17)13-18-6-7-18/h8-11,15,17-18,21H,3-7,12-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine?
(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine has a molecular weight of 376.38 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 58458195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).