4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine

C19H27NO3 — CID 20804187

IUPAC4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
SMILESC#CCOC1C(OCCCC)c2cc(NC)ccc2OC1(C)C
InChIInChI=1S/C19H27NO3/c1-6-8-12-21-17-15-13-14(20-5)9-10-16(15)23-19(3,4)18(17)22-11-7-2/h2,9-10,13,17-18,20H,6,8,11-12H2,1,3-5H3
InChIKeyBGGUZZCVRJDOQM-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.78
Rot. Bonds7

About 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine

4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804187) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
PubChem CID20804187
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
SMILESC#CCOC1C(OCCCC)c2cc(NC)ccc2OC1(C)C
InChIInChI=1S/C19H27NO3/c1-6-8-12-21-17-15-13-14(20-5)9-10-16(15)23-19(3,4)18(17)22-11-7-2/h2,9-10,13,17-18,20H,6,8,11-12H2,1,3-5H3
InChIKeyBGGUZZCVRJDOQM-UHFFFAOYSA-N
XLogP3.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804262
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804215
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804192
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804145
4-ethoxy-3-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20804275
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20804212
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803748
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804706
4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803637

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine (CID 20804187) is 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine is C#CCOC1C(OCCCC)c2cc(NC)ccc2OC1(C)C.
What is the InChIKey of 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
The InChIKey is BGGUZZCVRJDOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-8-12-21-17-15-13-14(20-5)9-10-16(15)23-19(3,4)18(17)22-11-7-2/h2,9-10,13,17-18,20H,6,8,11-12H2,1,3-5H3.
What are the key properties of 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine has a molecular weight of 317.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).