N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine

C18H29BrN2O3 — CID 7315139

IUPACN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCOc1cc(CNCCCN2CCOCC2)c(Br)cc1OC(C)C
InChIInChI=1S/C18H29BrN2O3/c1-14(2)24-18-12-16(19)15(11-17(18)22-3)13-20-5-4-6-21-7-9-23-10-8-21/h11-12,14,20H,4-10,13H2,1-3H3
InChIKeyNLPUFLVFMQDYHN-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.06
Rot. Bonds9

About N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 7315139) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID7315139
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCOc1cc(CNCCCN2CCOCC2)c(Br)cc1OC(C)C
InChIInChI=1S/C18H29BrN2O3/c1-14(2)24-18-12-16(19)15(11-17(18)22-3)13-20-5-4-6-21-7-9-23-10-8-21/h11-12,14,20H,4-10,13H2,1-3H3
InChIKeyNLPUFLVFMQDYHN-UHFFFAOYSA-N
XLogP3.06
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine (CID 7315139) is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine is COc1cc(CNCCCN2CCOCC2)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is NLPUFLVFMQDYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-14(2)24-18-12-16(19)15(11-17(18)22-3)13-20-5-4-6-21-7-9-23-10-8-21/h11-12,14,20H,4-10,13H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine?
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 401.35 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 7315139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).