trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine

C29H35NO — CID 10549682

IUPACtrans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine
SMILESCCCC[C@H]1C[C@@]1(COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO/c1-2-3-19-28-20-29(28,24-31-23-27-17-11-6-12-18-27)30(21-25-13-7-4-8-14-25)22-26-15-9-5-10-16-26/h4-18,28H,2-3,19-24H2,1H3/t28-,29-/m0/s1
InChIKeyLHKQKSLHIDLAEP-VMPREFPWSA-N
MW413.61 g/mol
LogP6.85
Rot. Bonds12

About trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine

trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine (PubChem CID 10549682) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine
PubChem CID10549682
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Nametrans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine
SMILESCCCC[C@H]1C[C@@]1(COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO/c1-2-3-19-28-20-29(28,24-31-23-27-17-11-6-12-18-27)30(21-25-13-7-4-8-14-25)22-26-15-9-5-10-16-26/h4-18,28H,2-3,19-24H2,1H3/t28-,29-/m0/s1
InChIKeyLHKQKSLHIDLAEP-VMPREFPWSA-N
XLogP6.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102066811
trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-propylcyclopropan-1-amine
CID 134998343
(2R)-2-nonyl-2-(phenylmethoxymethyl)oxirane
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CID 159566916
(2-butyl-1-phenoxycyclopropyl)oxybenzene
CID 11065916
trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
CID 102349727
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2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
N,N-dibenzyl-2-butylcyclopropan-1-amine
CID 86030986
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CID 174805489

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine (CID 10549682) is trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine is CCCC[C@H]1C[C@@]1(COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine?
The InChIKey is LHKQKSLHIDLAEP-VMPREFPWSA-N. The full InChI is InChI=1S/C29H35NO/c1-2-3-19-28-20-29(28,24-31-23-27-17-11-6-12-18-27)30(21-25-13-7-4-8-14-25)22-26-15-9-5-10-16-26/h4-18,28H,2-3,19-24H2,1H3/t28-,29-/m0/s1.
What are the key properties of trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine?
trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine has a molecular weight of 413.61 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N,N-dibenzyl-2-butyl-1-(phenylmethoxymethyl)cyclopropan-1-amine is sourced from PubChem (CID 10549682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).